Molecular Modeling of Materials (In-State Student)

Molecular modeling, also called computational chemistry, is a way to study how molecules behave using computers. Scientists use it in drug design, biology, and materials science to understand the structure, movement, and properties of different substances. Although molecular modeling makes predictions, experiments are usually needed to confirm them. However, experiments can sometimes have errors or be hard to interpret. Modeling helps by providing extra information and explaining unusual results. When scientists use both experiments and computer models together, they get a clearer picture—experiments show what happens, and modeling helps explain why. In this research experience, we will Become familiar with molecular modeling programs, databases, and online resources. Understand the factors to consider in creating and validating a structural model of a chemical compound. Apply Molecular Modeling to predict the physical properties of a chemical compound, e.g., geometric structure, molecular energy, dipole moment, reaction energies, molecular orbital energy differences, etc. Compare experimental data with calculational data, e.g., the IR spectrum characterizing the molecular structure, the predicted Heat of Formation (H°f) using an Isodesmic reaction, and the predicted Heat of Reaction (ΔHrxn) for a practical chemical reaction. Prepare scientific publications, both oral and written. This is a two-week residential camp where students will stay on IMSA's Aurora campus.